Molecule

ID:30570

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)
InChIKey
SQIQIYYPWAELAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2C(C)C
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)C(C)C
Calculated Properties
JChem
Acid pKa
2.3250806
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6339856
LogD (pH = 7.4)
-0.69771737
Log P
0.7848628
Molar Refractivity
56.2888
Polarizability
22.4128
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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